[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate

C11H13F3O2 — CID 141433899

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate
SMILESCC1(C)[C@H]2CC=C(OC(=O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C11H13F3O2/c1-10(2)6-3-4-8(7(10)5-6)16-9(15)11(12,13)14/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1
InChIKeySAOYHLDXVWYGGP-BQBZGAKWSA-N
MW234.22 g/mol
LogP3.04
Rot. Bonds1

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate (PubChem CID 141433899) has the molecular formula C11H13F3O2 and a molecular weight of 234.22 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate
PubChem CID141433899
Molecular FormulaC11H13F3O2
Molecular Weight234.22 g/mol
Exact Mass234.09
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate
SMILESCC1(C)[C@H]2CC=C(OC(=O)C(F)(F)F)[C@@H]1C2
InChIInChI=1S/C11H13F3O2/c1-10(2)6-3-4-8(7(10)5-6)16-9(15)11(12,13)14/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1
InChIKeySAOYHLDXVWYGGP-BQBZGAKWSA-N
XLogP3.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate (CID 141433899) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate is CC1(C)[C@H]2CC=C(OC(=O)C(F)(F)F)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate?
The InChIKey is SAOYHLDXVWYGGP-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H13F3O2/c1-10(2)6-3-4-8(7(10)5-6)16-9(15)11(12,13)14/h4,6-7H,3,5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate has a molecular weight of 234.22 g/mol, XLogP of 3.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 141433899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).